Merge pull request #293 from CCPBioSim/292-bug-conda-release

Add Conda packaging and automated Anaconda release workflow

Author: harryswift01

.github/workflows/release.yaml

@@ -163,30 +163,36 @@ jobs:
           sed -i "s/^{% set version = \".*\" %}$/{% set version = \"${{ github.event.inputs.version }}\" %}/" conda-recipe/meta.yaml
           grep '{% set version' conda-recipe/meta.yaml
 
-      - name: Setup Conda
+      - name: Setup Conda (conda-forge only)
         uses: conda-incubator/setup-miniconda@v3
         with:
           miniforge-variant: Miniforge3
           python-version: "3.12"
-          auto-activate-base: false
+          auto-activate: false
+          conda-remove-defaults: true
+          channels: conda-forge
+          channel-priority: strict
 
       - name: Install build tools
         shell: bash -l {0}
         run: |
           conda install -y conda-build anaconda-client
-          conda config --add channels conda-forge
-          conda config --set channel_priority strict
           conda config --set anaconda_upload no
 
       - name: Build package
         shell: bash -l {0}
+        env:
+          PIP_NO_INDEX: "0"
         run: |
+          PKG_PATH=$(conda build conda-recipe --output)
+          echo "PKG_PATH=$PKG_PATH" >> "$GITHUB_ENV"
           conda build conda-recipe
+          test -f "$PKG_PATH"
+          echo "Built: $PKG_PATH"
 
       - name: Upload to Anaconda
         shell: bash -l {0}
         env:
           ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }}
         run: |
-          PKG_PATH=$(conda build conda-recipe --output)
           anaconda -t "$ANACONDA_API_TOKEN" upload "$PKG_PATH" --user CCPBioSim --force

README.md

@@ -8,6 +8,7 @@ CodeEntropy
 | **Documentation** | [![Weekly Docs](https://github.com/CCPBioSim/CodeEntropy/actions/workflows/weekly-docs.yaml/badge.svg)](https://github.com/CCPBioSim/CodeEntropy/actions/workflows/weekly-docs.yaml) [![Docs - Status](https://app.readthedocs.org/projects/codeentropy/badge/?version=latest)](https://codeentropy.readthedocs.io/en/latest/?badge=latest) |
 | **Citation**      | [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.17570721.svg)](https://doi.org/10.5281/zenodo.17570721) |
 | **PyPI**       | ![PyPI - Status](https://img.shields.io/pypi/status/codeentropy?logo=pypi&logoColor=white) ![PyPI - Version](https://img.shields.io/pypi/v/codeentropy?logo=pypi&logoColor=white) ![PyPI - Python Version](https://img.shields.io/pypi/pyversions/CodeEntropy) ![PyPI - Total Downloads](https://img.shields.io/pepy/dt/codeentropy?logo=pypi&logoColor=white&color=blue) ![PyPI - Monthly Downloads](https://img.shields.io/pypi/dm/CodeEntropy?logo=pypi&logoColor=white&color=blue) |
+| **Anaconda**       | [![Anaconda.org](https://anaconda.org/CCPBioSim/codeentropy/badges/version.svg)](https://anaconda.org/CCPBioSim/codeentropy/) [![Last Updated](https://anaconda.org/CCPBioSim/codeentropy/badges/latest_release_date.svg)](https://anaconda.org/CCPBioSim/codeentropy) [![Platforms](https://anaconda.org/CCPBioSim/codeentropy/badges/platforms.svg)](https://anaconda.org/CCPBioSim/codeentropy) [![License](https://anaconda.org/CCPBioSim/codeentropy/badges/license.svg)](https://anaconda.org/CCPBioSim/codeentropy) [![Downloads](https://anaconda.org/CCPBioSim/codeentropy/badges/downloads.svg)](https://anaconda.org/CCPBioSim/codeentropy)|
 | **Quality**    | [![Coverage Status](https://coveralls.io/repos/github/CCPBioSim/CodeEntropy/badge.svg?branch=main)](https://coveralls.io/github/CCPBioSim/CodeEntropy?branch=main) |
 
 CodeEntropy is a Python package for computing the configurational entropy of macromolecular systems using forces sampled from molecular dynamics (MD) simulations. It implements the multiscale cell correlation method to provide accurate and efficient entropy estimates, supporting a wide range of applications in molecular simulation and statistical mechanics.

conda-recipe/meta.yaml

@@ -1,4 +1,4 @@
-{% set name = "CodeEntropy" %}
+{% set name = "codeentropy" %}
 {% set version = "0.0.0" %}
 
 package:
@@ -10,7 +10,9 @@ source:
 
 build:
   noarch: python
-  script: python -m pip install . -vv --no-deps
+  script: |
+    python -m pip install . -vv --no-deps
+    PIP_NO_INDEX=0 python -m pip install -vv --index-url https://pypi.org/simple waterEntropy
   entry_points:
     - CodeEntropy=CodeEntropy.cli:main
 
@@ -20,19 +22,21 @@ requirements:
     - pip
     - flit-core >=3.4,<4
   run:
-    - python >=3.11
+    - python >=3.12
     - numpy >=2.3,<3.0
     - mdanalysis >=2.10,<3.0
     - pandas >=3.0,<3.1
     - psutil >=7.1,<8.0
     - pyyaml >=6.0,<7.0
-    - python-json-logger >=4.0,<5.0
+    - python-json-logger >=2.0,<3.0
     - rich >=14.2,<15.0
-    - art >=6.5,<7.0
+    - python-art >=6.5,<7.0
     - networkx >=3.6,<3.7
     - matplotlib >=3.10,<3.11
-    - waterentropy >=2,<2.1
     - requests >=2.32,<3.0
+    - dask >=2026.1.2,<2026.2.0
+    - distributed >=2026.1.2,<2026.2.0
+    - dask-jobqueue >=0.9,<0.10
 
 test:
   imports:

docs/getting_started.rst

@@ -51,7 +51,7 @@ Install CodeEntropy:
 
 .. code-block:: bash
 
-   conda install -c conda-forge -c CCPBioSim CodeEntropy
+   conda install -c conda-forge -c CCPBioSim codeentropy
 
 
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